LAMMPS (19 Mar 2020)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
  using 1 OpenMP thread(s) per MPI task
# bcc iron in a 3d periodic box

clear
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
  using 1 OpenMP thread(s) per MPI task
units 		metal
atom_style 	spin

dimension 	3
boundary 	p p p

# necessary for the serial algorithm (sametag)
atom_modify 	map array

lattice 	bcc 2.8665
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
region 		box block 0.0 12.0 0.0 12.0 0.0 12.0
create_box 	1 box
Created orthogonal box = (0 0 0) to (34.398 34.398 34.398)
  1 by 1 by 1 MPI processor grid
create_atoms 	1 box
Created 3456 atoms
  create_atoms CPU = 0.00106382 secs

# setting mass, mag. moments, and interactions for bcc iron

mass		1 55.845
set 		group all spin 2.2 -1.0 0.0 0.0
  3456 settings made for spin
velocity 	all create 100 4928459 rot yes dist gaussian

pair_style 	hybrid/overlay eam/alloy spin/exchange 3.5 spin/dipole/cut 8.0
pair_coeff 	* * eam/alloy Fe_Mishin2006.eam.alloy Fe
pair_coeff 	* * spin/exchange exchange 3.4 0.02726 0.2171 1.841
pair_coeff      * * spin/dipole/cut 8.0

neighbor 	0.1 bin
neigh_modify 	every 10 check yes delay 20

fix 		1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
fix_modify 	1 energy yes
fix 		2 all langevin/spin 0.0 0.0 21

fix 		3 all nve/spin lattice moving
timestep	0.0001

# compute and output options

compute 	out_mag    all spin
compute 	out_pe     all pe
compute 	out_ke     all ke
compute 	out_temp   all temp

variable 	magx      equal c_out_mag[1]
variable 	magy      equal c_out_mag[2]
variable 	magz      equal c_out_mag[3]
variable 	magnorm   equal c_out_mag[4]
variable 	emag      equal c_out_mag[5]
variable 	tmag      equal c_out_mag[6]

thermo_style    custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
thermo          50

compute 	outsp all property/atom spx spy spz sp fmx fmy fmz
dump 		1 all custom 100 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]

run 		100
Neighbor list info ...
  update every 10 steps, delay 20 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.1
  ghost atom cutoff = 8.1
  binsize = 4.05, bins = 9 9 9
  3 neighbor lists, perpetual/occasional/extra = 3 0 0
  (1) pair eam/alloy, perpetual, half/full from (2)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
  (2) pair spin/exchange, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (3) pair spin/dipole/cut, perpetual, copy from (2)
      attributes: full, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 13.4 | 13.4 | 13.4 Mbytes
Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng 
       0            0           -1            0            0            1 1.0737264e-35   -384.18755   -15175.868   -15131.207 
      50        0.005           -1 -2.7725069e-10 -2.182903e-10            1 6.8851185e-09   -384.17896   -15174.244   -15131.207 
     100         0.01           -1 -2.0990209e-09 -1.7332235e-09            1 1.0040825e-08   -384.15433   -15169.655   -15131.207 
Loop time of 7.47017 on 1 procs for 100 steps with 3456 atoms

Performance: 0.116 ns/day, 207.505 hours/ns, 13.387 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.1998     | 3.1998     | 3.1998     |   0.0 | 42.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015094   | 0.015094   | 0.015094   |   0.0 |  0.20
Output  | 0.006531   | 0.006531   | 0.006531   |   0.0 |  0.09
Modify  | 4.2443     | 4.2443     | 4.2443     |   0.0 | 56.82
Other   |            | 0.004467   |            |       |  0.06

Nlocal:    3456 ave 3456 max 3456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7289 ave 7289 max 7289 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    290304 ave 290304 max 290304 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  580608 ave 580608 max 580608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580608
Ave neighs/atom = 168
Neighbor list builds = 0
Dangerous builds = 0

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:07
